MMsINC Database Search


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MMsINC code: MMs02345842

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

O=C([O-])\C(=C/c1ccccc1)\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11NO4/c17-15(18)14(10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(19)20/h1-10H,(H,17,18)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6004 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -4.68827	SlogP: 1.8853	Reactive groups: 0

Topological Properties
Globularity: 0.0398571	Sterimol/B1: 2.42513	Sterimol/B2: 3.7278	Sterimol/B3: 4.4782
Sterimol/B4: 4.64628	Sterimol/L: 15.8123

Surface and Volume Properties
Accessible surface: 482.685	Positive charged surface: 200.941	Negative charged surface: 281.744	Volume: 244.5
Hydrophobic surface: 330.642	Hydrophilic surface: 152.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02345841
NCID-ZINC01720943